2-(2-methylpropyl)-1-oxo-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 226797
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2ccncc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-15(2)13-24-14-19(17-5-3-4-6-18(17)21(24)26)20(25)23-12-9-16-7-10-22-11-8-16/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H,23,25)
• InChIKey: FMRMRSYVBMOXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1-oxo-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-(2-methylpropyl)-1-oxo-N-[2-(pyridin-4-yl)ethyl]isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282707
• PubChem CID: 71753949

CALCULATED PROPERTIES

• Acid pKa: 15.140863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3791704
• LogD (pH = 7.4): 2.4937549
• Log P: 2.4954915
• Molar Refractivity: 102.0055 cm^3
• Polarizability: 38.73022 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds